3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline

C15H13N3O — CID 6457459

IUPAC3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ccccc1-c1nnc(-c2cccc(N)c2)o1
InChIInChI=1S/C15H13N3O/c1-10-5-2-3-8-13(10)15-18-17-14(19-15)11-6-4-7-12(16)9-11/h2-9H,16H2,1H3
InChIKeyALGJISPBRKTXFA-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.29
Rot. Bonds2

About 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline

3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 6457459) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID6457459
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ccccc1-c1nnc(-c2cccc(N)c2)o1
InChIInChI=1S/C15H13N3O/c1-10-5-2-3-8-13(10)15-18-17-14(19-15)11-6-4-7-12(16)9-11/h2-9H,16H2,1H3
InChIKeyALGJISPBRKTXFA-UHFFFAOYSA-N
XLogP3.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline (CID 6457459) is 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline is Cc1ccccc1-c1nnc(-c2cccc(N)c2)o1.
What is the InChIKey of 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is ALGJISPBRKTXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10-5-2-3-8-13(10)15-18-17-14(19-15)11-6-4-7-12(16)9-11/h2-9H,16H2,1H3.
What are the key properties of 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 251.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 6457459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).